# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 08:11:37 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 2-hydroxy-N,N,N-trimethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCO
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 CHT  CHT  2-hydroxy-N,N,N-trimethylethanaminium  ligand  21  7  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CHT
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 CHT  C4    C  CH2   0  -0.184   1.6401  -0.8202   0.1378
 CHT  C5    C  CH2   0  -0.343   0.2690  -0.6734   0.7545
 CHT  C6    C  CH3   0  -0.556  -0.9217  -0.5083  -1.4046
 CHT  C7    C  CH3   0  -0.537  -0.4610   1.5257  -0.1502
 CHT  C8    C  CH3   0  -0.545  -2.0698  -0.0774   0.6808
 CHT  O6    O  OH1   0  -0.656   2.3071   0.4153   0.1042
 CHT  N1    N  NT    1  -0.382  -0.7740   0.0709  -0.0429
 CHT  HC41  H  HCH2  0   0.244   2.1553  -1.5451   0.7802
 CHT  HC42  H  HCH2  0   0.232   1.5745  -1.2836  -0.8521
 CHT  HC51  H  HCH2  0   0.305   0.3351  -0.1727   1.7204
 CHT  HC52  H  HCH2  0   0.306  -0.1353  -1.6716   0.9225
 CHT  H61   H  HCH3  0   0.298  -0.0173  -0.3410  -1.9802
 CHT  H62   H  HCH3  0   0.295  -1.1172  -1.5743  -1.3210
 CHT  H63   H  HCH3  0   0.299  -1.7570  -0.0230  -1.9025
 CHT  H71   H  HCH3  0   0.286  -1.3003   2.0234  -0.6283
 CHT  H72   H  HCH3  0   0.289  -0.3161   1.9293   0.8482
 CHT  H73   H  HCH3  0   0.297   0.4365   1.6668  -0.7402
 CHT  H81   H  HCH3  0   0.295  -2.3361  -1.1299   0.7269
 CHT  H82   H  HCH3  0   0.295  -1.9648   0.3212   1.6865
 CHT  H83   H  HCH3  0   0.295  -2.8402   0.4712   0.1465
 CHT  HO6   H  HOH1  0   0.467   3.1326   0.2996  -0.3756

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 CHT  C4  C5    single  1.511  0.020  1.511
 CHT  C4  O6    single  1.404  0.020  1.404
 CHT  C4  HC41  single  0.970  0.020  1.090
 CHT  C4  HC42  single  0.970  0.020  1.090
 CHT  C5  N1    single  1.509  0.020  1.509
 CHT  C5  HC51  single  0.970  0.020  1.090
 CHT  C5  HC52  single  0.970  0.020  1.090
 CHT  C6  N1    single  1.487  0.020  1.487
 CHT  C6  H61   single  0.970  0.020  1.090
 CHT  C6  H62   single  0.970  0.020  1.090
 CHT  C6  H63   single  0.970  0.020  1.090
 CHT  C7  N1    single  1.492  0.020  1.492
 CHT  C7  H71   single  0.970  0.020  1.090
 CHT  C7  H72   single  0.970  0.020  1.090
 CHT  C7  H73   single  0.970  0.020  1.090
 CHT  C8  N1    single  1.492  0.020  1.492
 CHT  C8  H81   single  0.970  0.020  1.090
 CHT  C8  H82   single  0.970  0.020  1.090
 CHT  C8  H83   single  0.970  0.020  1.090
 CHT  O6  HO6   single  0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 CHT  HC42  C4  HC41  106.13  3.000
 CHT  HC42  C4  O6    112.28  3.000
 CHT  HC41  C4  O6    111.85  3.000
 CHT  HC42  C4  C5    110.85  3.000
 CHT  HC41  C4  C5    104.56  3.000
 CHT  O6    C4  C5    110.82  3.000
 CHT  HC52  C5  HC51  107.86  3.000
 CHT  HC52  C5  N1    106.06  3.000
 CHT  HC51  C5  N1    106.48  3.000
 CHT  HC52  C5  C4    108.10  3.000
 CHT  HC51  C5  C4    110.57  3.000
 CHT  N1    C5  C4    117.36  3.000
 CHT  H63   C6  H62   109.56  3.000
 CHT  H63   C6  H61   109.19  3.000
 CHT  H62   C6  H61   109.99  3.000
 CHT  H63   C6  N1    108.79  3.000
 CHT  H62   C6  N1    109.23  3.000
 CHT  H61   C6  N1    110.05  3.000
 CHT  H73   C7  H72   109.97  3.000
 CHT  H73   C7  H71   109.91  3.000
 CHT  H72   C7  H71   109.71  3.000
 CHT  H73   C7  N1    109.88  3.000
 CHT  H72   C7  N1    108.91  3.000
 CHT  H71   C7  N1    108.43  3.000
 CHT  H83   C8  H82   109.78  3.000
 CHT  H83   C8  H81   109.64  3.000
 CHT  H82   C8  H81   109.85  3.000
 CHT  H83   C8  N1    109.10  3.000
 CHT  H82   C8  N1    109.18  3.000
 CHT  H81   C8  N1    109.26  3.000
 CHT  HO6   O6  C4    108.29  3.000
 CHT  C8    N1  C7    108.30  3.000
 CHT  C8    N1  C6    108.62  3.000
 CHT  C7    N1  C6    109.56  3.000
 CHT  C8    N1  C5    107.16  3.000
 CHT  C7    N1  C5    111.96  3.000
 CHT  C6    N1  C5    111.13  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 CHT  Var_01  C6   N1  C5  C4    53.99  30.0  3
 CHT  Var_02  N1   C5  C4  O6    70.18  30.0  3
 CHT  Var_03  H61  C6  N1  C5   -66.93  30.0  3
 CHT  Var_04  H71  C7  N1  C5  -173.34  30.0  3
 CHT  Var_05  H81  C8  N1  C5   -61.68  30.0  3

